LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-784-g8c564460e6-modified)
  using 1 OpenMP thread(s) per MPI task
# FENE beadspring benchmark

units           lj
atom_style      bond
special_bonds   fene

read_data       data.chain
Reading data file ...
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  32000 atoms
  reading velocities ...
  32000 velocities
  scanning bonds ...
  1 = max bonds/atom
  orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
  1 by 2 by 2 MPI processor grid
  reading bonds ...
  31680 bonds
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        1        1       
  special bond factors coul:  0        1        1       
     2 = max # of 1-2 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.085 seconds

neighbor        0.4 bin
neigh_modify    every 1 delay 1

bond_style      fene
bond_coeff      1 30.0 1.5 1.0 1.0

pair_style      lj/cut 1.12
pair_modify     shift yes
pair_coeff      1 1 1.0 1.0 1.12

fix             1 all nve
fix             2 all langevin 1.0 1.0 10.0 904297

thermo          100
timestep        0.012

run             100
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:743)
Neighbor list info ...
  update: every = 1 steps, delay = 1 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.52
  ghost atom cutoff = 1.52
  binsize = 0.76, bins = 45 45 45
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:743)
Per MPI rank memory allocation (min/avg/max) = 4.779 | 4.78 | 4.78 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0.97029772     0.44484087     20.494523      22.394765      4.6721833    
       100   0.97145835     0.43803883     20.502691      22.397872      4.626988     
Loop time of 0.14297 on 4 procs for 100 steps with 32000 atoms

Performance: 725185.191 tau/day, 699.446 timesteps/s, 22.382 Matom-step/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.023853   | 0.023965   | 0.02413    |   0.1 | 16.76
Bond    | 0.0054567  | 0.0055557  | 0.0056918  |   0.1 |  3.89
Neigh   | 0.073792   | 0.073802   | 0.073811   |   0.0 | 51.62
Comm    | 0.0055967  | 0.0059012  | 0.0060867  |   0.3 |  4.13
Output  | 3.2282e-05 | 3.7126e-05 | 4.2381e-05 |   0.0 |  0.03
Modify  | 0.031379   | 0.03148    | 0.031647   |   0.1 | 22.02
Other   |            | 0.002229   |            |       |  1.56

Nlocal:           8000 ave        8030 max        7974 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:           4177 ave        4191 max        4160 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Neighs:        38995.8 ave       39169 max       38852 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 155983
Ave neighs/atom = 4.8744688
Ave special neighs/atom = 1.98
Neighbor list builds = 25
Dangerous builds = 0
Total wall time: 0:00:00
